[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C21H27N3O3 — CID 42974100

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3)cc2)n1
InChIInChI=1S/C21H27N3O3/c1-14-13-15(2)24(23-14)19-11-9-17(10-12-19)21(26)27-16(3)20(25)22-18-7-5-4-6-8-18/h9-13,16,18H,4-8H2,1-3H3,(H,22,25)
InChIKeyISTCQHYROFVFQM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.48
Rot. Bonds5

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 42974100) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID42974100
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3)cc2)n1
InChIInChI=1S/C21H27N3O3/c1-14-13-15(2)24(23-14)19-11-9-17(10-12-19)21(26)27-16(3)20(25)22-18-7-5-4-6-8-18/h9-13,16,18H,4-8H2,1-3H3,(H,22,25)
InChIKeyISTCQHYROFVFQM-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 7860879
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8934571
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588523
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 42974100) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OC(C)C(=O)NC3CCCCC3)cc2)n1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is ISTCQHYROFVFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-13-15(2)24(23-14)19-11-9-17(10-12-19)21(26)27-16(3)20(25)22-18-7-5-4-6-8-18/h9-13,16,18H,4-8H2,1-3H3,(H,22,25).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 369.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 42974100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).